serum albumin is the most aboundant protein in blood plasma. its two major roles aremaintaining osmotic pressure and depositing and transporting compounds. in this paper,albumin-methanol solution simulation is carried out by three techniques including montecarlo (mc), molecular dynamic (md) and langevin dynamic (ld) simulations. byinvestigating energy changes by time and temperature (between 27...

Serum Albumin is the most abundant protein in blood plasma. Its two major roles are maintaining osmoticpressure and depositing and transporting compounds. In this paper Albumin-Ethanol/Water solutionssimulations are carried out by three techniques including Monte Carlo (MC), Molecular Dynamic (MD) andLangevin Dynamic (LD) simulations in aqueous solutions. Investigation the energy changes with t...

Molecular Dynamics (MD) simulation and Density Functional Theory (DFT) methods have been used to evaluate the efficiency of four quinoline derivatives on corrosion inhibition in the aqueous phase. Some quantum chemical parameters such as hardness (η), electrophilicity (w), polarizability (a), energy of the highest occupied molecular orbital (EHOMO), energy of th...

The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...

serum albumin is the most abundant protein in blood plasma. its two major roles are maintaining osmoticpressure and depositing and transporting compounds. in this paper albumin-ethanol/water solutionssimulations are carried out by three techniques including monte carlo (mc), molecular dynamic (md) andlangevin dynamic (ld) simulations in aqueous solutions. investigation the energy changes with t...

Graphene sheets are combined of Honeycombs lattice carbon-carbon bonds which have high natural frequencies, high strength, and high conductivity. Due to important applications of the graphene sheets particularly at higher frequencies, the study of their dynamic behavior is important in this frequency range. From Molecular Dynamics (MD) point of view as the dimensions of graphene sheet incline, ...